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NCID-ZINC01696774

 MMsINC code: MMs02327492
Type: Neutral
Formula: C6H5N3S
SMILES:   Sc1c2[nH]cnc2ncc1
InChI:   InChI=1/C6H5N3S/c10-4-1-2-7-6-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.193 g/mol  logS: -2.80148  SlogP: 1.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200034  Sterimol/B1: 2.29727  Sterimol/B2: 2.4672  Sterimol/B3: 3.78802
  Sterimol/B4: 4.73562  Sterimol/L: 9.52805 
 
 Surface and Volume Properties
  Accessible surface: 306.223  Positive charged surface: 195.97  Negative charged surface: 110.253  Volume: 130
  Hydrophobic surface: 186.045  Hydrophilic surface: 120.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.